data_7CK # _chem_comp.id 7CK _chem_comp.name "7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-06 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 355.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2R0G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 7CK O27 O27 O 0 1 N N N -6.608 15.794 44.867 -3.279 -2.368 1.132 O27 7CK 1 7CK O26 O26 O 0 1 N N N -4.907 17.255 44.557 -3.110 -2.832 -1.040 O26 7CK 2 7CK C25 C25 C 0 1 N N N -5.533 16.173 44.274 -2.562 -2.486 -0.008 C25 7CK 3 7CK C7 C7 C 0 1 Y N N -5.033 15.424 43.383 -1.187 -2.210 -0.003 C7 7CK 4 7CK N6 N6 N 0 1 Y N N -5.438 15.350 42.165 -0.163 -3.147 -0.002 N6 7CK 5 7CK C22 C22 C 0 1 Y N N -3.967 14.555 43.584 -0.599 -0.939 -0.005 C22 7CK 6 7CK C21 C21 C 0 1 Y N N -3.110 14.220 44.742 -1.117 0.424 -0.011 C21 7CK 7 7CK C18 C18 C 0 1 Y N N -2.093 13.225 44.536 -0.246 1.508 -0.010 C18 7CK 8 7CK N12 N12 N 0 1 Y N N -1.408 13.051 45.724 -0.994 2.671 -0.017 N12 7CK 9 7CK C19 C19 C 0 1 Y N N -1.879 13.856 46.700 -2.342 2.374 -0.023 C19 7CK 10 7CK C20 C20 C 0 1 Y N N -2.969 14.634 46.143 -2.481 0.976 -0.019 C20 7CK 11 7CK C8 C8 C 0 1 Y N N -3.635 15.603 47.047 -3.751 0.400 -0.024 C8 7CK 12 7CK C9 C9 C 0 1 Y N N -3.228 15.780 48.432 -4.867 1.207 -0.032 C9 7CK 13 7CK C10 C10 C 0 1 Y N N -2.120 14.970 48.966 -4.731 2.588 -0.035 C10 7CK 14 7CK C11 C11 C 0 1 Y N N -1.459 14.019 48.095 -3.483 3.171 -0.032 C11 7CK 15 7CK O24 O24 O 0 1 N N N -4.971 14.253 40.222 2.236 -3.116 0.006 O24 7CK 16 7CK C5 C5 C 0 1 Y N N -4.750 14.475 41.408 1.025 -2.514 0.004 C5 7CK 17 7CK C23 C23 C 0 1 Y N N -3.773 13.914 42.280 0.807 -1.141 0.002 C23 7CK 18 7CK C16 C16 C 0 1 Y N N -2.743 12.939 42.113 1.688 0.029 0.003 C16 7CK 19 7CK C17 C17 C 0 1 Y N N -1.912 12.591 43.240 1.153 1.309 -0.003 C17 7CK 20 7CK N13 N13 N 0 1 Y N N -1.014 11.649 42.842 2.199 2.221 -0.000 N13 7CK 21 7CK C14 C14 C 0 1 Y N N -1.202 11.361 41.505 3.409 1.559 0.008 C14 7CK 22 7CK C15 C15 C 0 1 Y N N -2.308 12.180 41.025 3.151 0.178 0.009 C15 7CK 23 7CK C4 C4 C 0 1 Y N N -2.727 12.075 39.607 4.209 -0.731 0.016 C4 7CK 24 7CK C3 C3 C 0 1 Y N N -2.032 11.169 38.721 5.506 -0.269 0.020 C3 7CK 25 7CK C2 C2 C 0 1 Y N N -0.916 10.359 39.252 5.762 1.095 0.018 C2 7CK 26 7CK C1 C1 C 0 1 Y N N -0.514 10.455 40.617 4.728 2.005 0.013 C1 7CK 27 7CK HO27 HO27 H 0 0 N N N -6.848 16.433 45.527 -4.217 -2.579 1.029 HO27 7CK 28 7CK HO24 HO24 H 0 0 N N N -5.028 15.076 39.751 2.591 -3.290 -0.877 HO24 7CK 29 7CK HN13 HN13 H 0 0 N N N -0.322 11.229 43.429 2.094 3.186 -0.004 HN13 7CK 30 7CK H1 H1 H 0 1 N N N 0.303 9.852 40.985 4.940 3.064 0.010 H1 7CK 31 7CK H2 H2 H 0 1 N N N -0.394 9.681 38.593 6.784 1.447 0.021 H2 7CK 32 7CK H3 H3 H 0 1 N N N -2.324 11.085 37.685 6.327 -0.970 0.026 H3 7CK 33 7CK H4 H4 H 0 1 N N N -3.547 12.672 39.238 4.012 -1.793 0.018 H4 7CK 34 7CK HN12 HN12 H 0 0 N N N -0.654 12.406 45.846 -0.624 3.568 -0.018 HN12 7CK 35 7CK H8 H8 H 0 1 N N N -4.451 16.198 46.663 -3.859 -0.674 -0.021 H8 7CK 36 7CK H9 H9 H 0 1 N N N -3.733 16.498 49.062 -5.852 0.764 -0.035 H9 7CK 37 7CK H10 H10 H 0 1 N N N -1.804 15.083 49.993 -5.613 3.212 -0.041 H10 7CK 38 7CK H11 H11 H 0 1 N N N -0.645 13.422 48.479 -3.389 4.247 -0.034 H11 7CK 39 7CK HN6 HN6 H 0 1 N N N -6.198 15.895 41.811 -0.285 -4.109 -0.004 HN6 7CK 40 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 7CK O27 HO27 SING N N 1 7CK O27 C25 SING N N 2 7CK O26 C25 DOUB N N 3 7CK C25 C7 SING N N 4 7CK C7 N6 SING Y N 5 7CK C7 C22 DOUB Y N 6 7CK N6 C5 SING Y N 7 7CK N6 HN6 SING N N 8 7CK C22 C21 SING Y N 9 7CK C22 C23 SING Y N 10 7CK C21 C20 SING Y N 11 7CK C21 C18 DOUB Y N 12 7CK C18 C17 SING Y N 13 7CK C18 N12 SING Y N 14 7CK N12 HN12 SING N N 15 7CK N12 C19 SING Y N 16 7CK C19 C20 DOUB Y N 17 7CK C19 C11 SING Y N 18 7CK C20 C8 SING Y N 19 7CK C8 H8 SING N N 20 7CK C8 C9 DOUB Y N 21 7CK C9 H9 SING N N 22 7CK C9 C10 SING Y N 23 7CK C10 H10 SING N N 24 7CK C10 C11 DOUB Y N 25 7CK C11 H11 SING N N 26 7CK O24 C5 SING N N 27 7CK O24 HO24 SING N N 28 7CK C5 C23 DOUB Y N 29 7CK C23 C16 SING Y N 30 7CK C16 C17 DOUB Y N 31 7CK C16 C15 SING Y N 32 7CK C17 N13 SING Y N 33 7CK N13 HN13 SING N N 34 7CK N13 C14 SING Y N 35 7CK C14 C1 SING Y N 36 7CK C14 C15 DOUB Y N 37 7CK C15 C4 SING Y N 38 7CK C4 C3 DOUB Y N 39 7CK C4 H4 SING N N 40 7CK C3 C2 SING Y N 41 7CK C3 H3 SING N N 42 7CK C2 C1 DOUB Y N 43 7CK C2 H2 SING N N 44 7CK C1 H1 SING N N 45 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 7CK SMILES ACDLabs 10.04 "O=C(O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)cccc6" 7CK SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12" 7CK SMILES CACTVS 3.341 "OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12" 7CK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O" 7CK SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O" 7CK InChI InChI 1.03 "InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)" 7CK InChIKey InChI 1.03 LTOZELYBRTWMHC-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 7CK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "7-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CK "Create component" 2007-09-06 RCSB 7CK "Modify descriptor" 2011-06-04 RCSB 7CK "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7CK _pdbx_chem_comp_synonyms.name "7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##